(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one

C20H22NO4+ — CID 140706144

IUPAC(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one
SMILESCOc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1cc[nH+]cc1
InChIInChI=1S/C20H21NO4/c1-13(2)4-6-15-17(23)12-18(25-3)19(20(15)24)16(22)7-5-14-8-10-21-11-9-14/h4-5,7-12,23-24H,6H2,1-3H3/p+1/b7-5+
InChIKeyPXVXVJVLKOLAKP-FNORWQNLSA-O
MW340.40 g/mol
LogP3.33
Rot. Bonds6

About (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one

(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one (PubChem CID 140706144) has the molecular formula C20H22NO4+ and a molecular weight of 340.40 g/mol. Its IUPAC name is (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one
PubChem CID140706144
Molecular FormulaC20H22NO4+
Molecular Weight340.40 g/mol
Exact Mass340.15
IUPAC Name(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one
SMILESCOc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1cc[nH+]cc1
InChIInChI=1S/C20H21NO4/c1-13(2)4-6-15-17(23)12-18(25-3)19(20(15)24)16(22)7-5-14-8-10-21-11-9-14/h4-5,7-12,23-24H,6H2,1-3H3/p+1/b7-5+
InChIKeyPXVXVJVLKOLAKP-FNORWQNLSA-O
XLogP3.33
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one;hydrate
CID 140692362
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 44577476
(E)-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 6149251
[4-[(E)-3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-oxoprop-1-enyl]phenyl] 2-(1,3-thiazol-3-ium-3-yl)acetate
CID 176592755
(E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 11992148
(E)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-piperazin-1-ylphenyl)prop-2-en-1-one
CID 155533262
1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 20979930
1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methylphenyl)propan-1-one
CID 118655300
(E)-1-(2,4-dihydroxy-3,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 7152435
1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one
CID 162982716
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 86273903
(E)-1-[3,6-dihydroxy-2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-phenylprop-2-en-1-one
CID 24970523

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one (CID 140706144) is (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one is COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1cc[nH+]cc1.
What is the InChIKey of (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one?
The InChIKey is PXVXVJVLKOLAKP-FNORWQNLSA-O. The full InChI is InChI=1S/C20H21NO4/c1-13(2)4-6-15-17(23)12-18(25-3)19(20(15)24)16(22)7-5-14-8-10-21-11-9-14/h4-5,7-12,23-24H,6H2,1-3H3/p+1/b7-5+.
What are the key properties of (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one?
(E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one has a molecular weight of 340.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-pyridin-1-ium-4-ylprop-2-en-1-one is sourced from PubChem (CID 140706144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).